Helium stability and its interaction with H in α-Al2O3: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp06496a ◽

2016 ◽

Vol 18 (3) ◽

pp. 1649-1656 ◽

Author(s):

Guikai Zhang ◽

Xin Xiang ◽

Feilong Yang ◽

Xuexing Peng ◽

Tao Tang ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Forms of H and He-related defects in α-Al2O3are Hei, Hi+, [Hei–H+]+, [HeAl3−–H+]2−and [HO+–Hei]+.

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Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.09.158 ◽

2016 ◽

Vol 41 (47) ◽

pp. 22214-22220 ◽

Author(s):

Fei Wang ◽

Wensheng Lai ◽

Rusong Li ◽

Bin He ◽

Sufen Li

Keyword(s):

Grain Boundary ◽

First Principles ◽

Hydrogen Diffusion ◽

First Principles Study ◽

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Adsorption of Small Palladium Clusters on the α-Al2O3(0001) Surface: A First Principles Study

The Journal of Physical Chemistry C ◽

10.1021/jp2081512 ◽

2012 ◽

Vol 116 (4) ◽

pp. 2863-2871 ◽

Author(s):

Sandeep Nigam ◽

Chiranjib Majumder

Keyword(s):

First Principles ◽

Palladium Clusters ◽

First Principles Study ◽

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Influence of irradiation-induced point defects on the dissolution and diffusion properties of hydrogen in α-Al2O3: a first-principles study

Nuclear Fusion ◽

10.1088/1741-4326/abcf8c ◽

2020 ◽

Author(s):

Xin-Dong Pan ◽

Yu-Ping Xu ◽

Tao Lu ◽

Hai-Shan Zhou ◽

Xiaochun Li ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

First Principles Study ◽

Α Al2o3 ◽

And Diffusion ◽

Diffusion Properties

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First-principles study on hydrogen diffusion mechanism of α-Al2O3/Ti2O3 interface

Fusion Engineering and Design ◽

10.1016/j.fusengdes.2019.04.069 ◽

2019 ◽

Vol 142 ◽

pp. 40-44

Author(s):

N. Wang ◽

F. Sun ◽

Q. Zhou ◽

D.M. Liao ◽

Y.W. Yan

Keyword(s):

First Principles ◽

Hydrogen Diffusion ◽

Diffusion Mechanism ◽

First Principles Study ◽

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Fast hydrogen diffusion along Σ13 grain boundary of α-Al2O3 and its suppression by the dopant Cr: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.01.147 ◽

2017 ◽

Vol 42 (15) ◽

pp. 10124-10130 ◽

Author(s):

Ying Dong ◽

Fei Wang ◽

Wensheng Lai

Keyword(s):

Grain Boundary ◽

First Principles ◽

Hydrogen Diffusion ◽

First Principles Study ◽

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First-Principles Study of Water Adsorption on α-Al2O3(0001): Influence of Hydrogen Isotope

Fusion Science & Technology ◽

10.13182/fst11-a12620 ◽

2011 ◽

Vol 60 (3) ◽

pp. 1155-1158

Author(s):

N. Nunomura ◽

S. Sunada ◽

K. Watanabe

Keyword(s):

First Principles ◽

Hydrogen Isotope ◽

Water Adsorption ◽

First Principles Study ◽

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Adhesion, atomic structure, and bonding at theAl(111)/α−Al2O3(0001)interface: A first principles study

Physical Review B ◽

10.1103/physrevb.65.085415 ◽

2002 ◽

Vol 65 (8) ◽

Author(s):

Donald J. Siegel ◽

Louis G. Hector ◽

James B. Adams

Keyword(s):

Atomic Structure ◽

First Principles ◽

First Principles Study ◽

Structure And Bonding ◽

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Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α-Al2O3 interfaces by first-principles study

Scripta Materialia ◽

10.1016/j.scriptamat.2020.08.021 ◽

2021 ◽

Vol 190 ◽

pp. 57-62

Author(s):

Lu Chen ◽

Yefei Li ◽

Bing Xiao ◽

Yimin Gao ◽

Juan Wang ◽

...

Keyword(s):

Mechanical Strength ◽

Thermodynamic Stability ◽

Chemical Bonding ◽

First Principles ◽

First Principles Study ◽

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First-principles study of the adsorption of methanol at the α-Al2O3(0001) surface

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/18/1/001 ◽

2005 ◽

Vol 18 (1) ◽

pp. 1-12 ◽

Author(s):

Øyvind Borck ◽

Elsebeth Schröder

Keyword(s):

First Principles ◽

First Principles Study ◽

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The structural and electronic properties of Aunclusters on the α-Al2O3(0001) surface: a first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02137a ◽

2014 ◽

Vol 16 (48) ◽

pp. 26561-26569 ◽

Author(s):

Chinagandham Rajesh ◽

Sandeep Nigam ◽

Chiranjib Majumder

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study ◽

Structural And Electronic Properties ◽

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